[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate

C23H25NO3 — CID 134947646

IUPAC[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCN1C(=O)[C@](C/C=C/OC(=O)C(C)(C)C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-22(2,3)21(26)27-16-10-15-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)24(4)20(23)25/h5-14,16H,15H2,1-4H3/b16-10+/t23-/m1/s1
InChIKeyZKGYEPZRSQJZOT-PVBBERPISA-N
MW363.46 g/mol
LogP4.44
Rot. Bonds4

About [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate

[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate (PubChem CID 134947646) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
PubChem CID134947646
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCN1C(=O)[C@](C/C=C/OC(=O)C(C)(C)C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-22(2,3)21(26)27-16-10-15-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)24(4)20(23)25/h5-14,16H,15H2,1-4H3/b16-10+/t23-/m1/s1
InChIKeyZKGYEPZRSQJZOT-PVBBERPISA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
CID 102202667
(3S)-1-methyl-3-phenyl-3-[(2E,4E)-5-phenylpenta-2,4-dienyl]indol-2-one
CID 139051089
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463
3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139255179
3-(4-fluorophenyl)-3-(iodomethyl)-1-methylindol-2-one
CID 138984759
(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
CID 124861499
[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
CID 101384599
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139191748
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
CID 102369022

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate (CID 134947646) is [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate is CN1C(=O)[C@](C/C=C/OC(=O)C(C)(C)C)(c2ccccc2)c2ccccc21.
What is the InChIKey of [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is ZKGYEPZRSQJZOT-PVBBERPISA-N. The full InChI is InChI=1S/C23H25NO3/c1-22(2,3)21(26)27-16-10-15-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)24(4)20(23)25/h5-14,16H,15H2,1-4H3/b16-10+/t23-/m1/s1.
What are the key properties of [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 363.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134947646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).